So Takamoto

Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon

A charge-transfer interatomic potential, based on the hybrid-Tersoff potential that incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth process of the thermal oxidation of silicon. A fitting process was employed with various reference structures sampled by MD. Actively exploring and learning the wide-range of phase space enabled us to develop a robust interatomic potential. Our interatomic potential reproduced the bulk properties of Si and SiO2 polymorphs well, in addition to the radial distribution function and bond angle distribution of amorphous SiO2. The covalent-ionic mixed-bond nature of the interatomic potential well reproduced the dissociation process of an oxygen molecule on the Si/SiO2 interface. The initial oxidation simulation was performed on the silicon surface. We grew the amorphous SiO2 layer by incorporating the oxygen molecules into the silicon network at the interface. The density of the SiO2 layer and the charge distribution at the interface showed go...

Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and ( 000 1 ¯) C-face by using a new Si-O-C interatomic potential

Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO2 interface has been a challenge. It is well-known that there is a great difference in the oxidation rate between the Si-face and the C-face and that the quality of oxide on the Si-face is greater than that on the C-face. However, the atomistic mechanism of the thermal oxidation of SiC remains to be solved. In this paper, a new Si-O-C interatomic potential was developed to reproduce the kinetics of the thermal oxidation of SiC. Using this newly developed potential, large-scale SiC oxidation simulations at various temperatures were performed. The results showed that the activation energy of the Si-face is much larger than that of the C-face. In the case of the Si-face, a flat and aligned interface structure including Si1+ was created. Based on the estimated activation energies of the intermediate oxide states, it is proposed that the stability of the flat...

Analytical method for estimating the thermal expansion coefficient of metals at high temperature

In this paper, we propose an analytical method for estimating the thermal expansion coefficient (TEC) of metals at high-temperature ranges. Although the conventional method based on quasiharmonic approximation (QHA) shows good results at low temperatures, anharmonic effects caused by large-amplitude thermal vibrations reduces its accuracy at high temperatures. Molecular dynamics (MD) naturally includes the anharmonic effect. However, since the computational cost of MD is relatively high, in order to make an interatomic potential capable of reproducing TEC, an analytical method is essential. In our method, analytical formulation of the radial distribution function (RDF) at finite temperature realizes the estimation of the TEC. Each peak of the RDF is approximated by the Gaussian distribution. The average and variance of the Gaussian distribution are formulated by decomposing the fluctuation of interatomic distance into independent elastic waves. We incorporated two significant anharmonic effects into the method. One is the increase in the averaged interatomic distance caused by large amplitude vibration. The second is the variation in the frequency of elastic waves. As a result, the TECs of fcc and bcc crystals estimated by our method show good agreement with those of MD. Our method enables us to make an interatomic potential that reproduces the TEC at high temperature. We developed the GEAM potential for nickel. The TEC of the fitted potential showed good agreement with experimental data from room temperature to 1000?K. As compared with the original potential, it was found that the third derivative of the wide-range curve was modified, while the zeroth, first and second derivatives were unchanged. This result supports the conventional theory of solid state physics. We believe our analytical method and developed interatomic potential will contribute to future high-temperature material development.